# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 #TrackingRef '- test_0_new.cif' _database_code_depnum_ccdc_archive 'CCDC 819545' _publ_section_title ; Can a Meso-type Dinuclear Complex be Chiral?: Dinuclear beta-diketonato Ru(III) Complexes ; _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Prof. Hisako Sato' _publ_contact_author_address ; Graduated School of Science and Engineering Ehime University Matsuyama Ehime, Japan ; _publ_contact_author_email sato.hisako.my@ehime-u.ac.jp _publ_contact_author_fax 81-89-927-9599 _publ_contact_author_phone 81-89-927-9599 loop_ _publ_author_name _publ_author_address H.Sato ; Graduated School of Science and Engineering Ehime University Matsuyama Ehime, Japan ; A.Yamagishi ; Department of Chemistry, Toho University Funabashi Chiba,Jjapan ; R.Takase ; Department of Chemistry, Toho University Funabashi Chiba, Japan ; T.Kitazawa ; Department of Chemistry, Toho University Funabashi Chiba, Japan ; Yu.Mori ; Department of Chemistry, Ochanomizu University Otsuka, Bunkyo-ku Tokyo, Japan ; data_test_0 _database_code_depnum_ccdc_archive 'CCDC 819545' #TrackingRef '- test_0_new.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common (Ru(acac)2(dabe)Ru(acac)2) _chemical_melting_point 'Not measured' _chemical_formula_moiety 'C40 H44 O12 Ru2' _chemical_formula_sum 'C40 H44 O12 Ru2' _chemical_formula_weight 918.89 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.8075(16) _cell_length_b 13.263(2) _cell_length_c 15.335(3) _cell_angle_alpha 79.540(2) _cell_angle_beta 86.223(2) _cell_angle_gamma 82.549(2) _cell_volume 1943.1(5) _cell_formula_units_Z 2 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 2686 _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 22.08 _exptl_crystal_description plate _exptl_crystal_colour purple _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.571 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 936 _exptl_absorpt_coefficient_mu 0.840 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8844 _exptl_absorpt_correction_T_max 0.9917 _exptl_absorpt_process_details 'SADABS; Sheldrick 1996' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 8.333 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 13098 _diffrn_reflns_av_R_equivalents 0.0549 _diffrn_reflns_av_sigmaI/netI 0.0800 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.35 _diffrn_reflns_theta_max 23.38 _reflns_number_total 5647 _reflns_number_gt 4092 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+5.0388P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5647 _refine_ls_number_parameters 497 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0709 _refine_ls_R_factor_gt 0.0414 _refine_ls_wR_factor_ref 0.0960 _refine_ls_wR_factor_gt 0.0776 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.029 _refine_ls_shift/su_max 0.016 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.2138(6) -0.0909(5) 0.6918(4) 0.0177(14) Uani 1 1 d . . . C2 C 0.2681(6) -0.0060(4) 0.7164(4) 0.0147(13) Uani 1 1 d . . . C3 C 0.3070(5) -0.0076(4) 0.8034(4) 0.0133(13) Uani 1 1 d . . . C4 C 0.1840(6) -0.0875(5) 0.5959(4) 0.0250(15) Uani 1 1 d . . . H4A H 0.2704 -0.0884 0.5600 0.038 Uiso 1 1 calc R . . H4B H 0.1234 -0.0243 0.5746 0.038 Uiso 1 1 calc R . . H4C H 0.1387 -0.1478 0.5908 0.038 Uiso 1 1 calc R . . C5 C 0.3738(6) 0.0806(4) 0.8285(4) 0.0156(14) Uani 1 1 d . . . C6 C 0.3246(6) 0.1843(5) 0.8046(4) 0.0194(14) Uani 1 1 d . . . H6 H 0.2514 0.2045 0.7650 0.023 Uiso 1 1 calc R . . C7 C 0.3820(6) 0.2577(5) 0.8383(4) 0.0216(15) Uani 1 1 d . . . H7 H 0.3482 0.3285 0.8215 0.026 Uiso 1 1 calc R . . C8 C 0.4868(6) 0.2303(5) 0.8956(4) 0.0222(15) Uani 1 1 d . . . H8 H 0.5242 0.2817 0.9192 0.027 Uiso 1 1 calc R . . C9 C 0.5383(6) 0.1275(4) 0.9190(4) 0.0177(14) Uani 1 1 d . . . H9 H 0.6131 0.1083 0.9574 0.021 Uiso 1 1 calc R . . C10 C 0.4810(6) 0.0530(5) 0.8867(4) 0.0176(14) Uani 1 1 d . . . H10 H 0.5148 -0.0178 0.9042 0.021 Uiso 1 1 calc R . . C11 C 0.4192(6) 0.0863(5) 0.6007(4) 0.0166(14) Uani 1 1 d . . . C12 C 0.2871(6) 0.0854(4) 0.6459(4) 0.0148(13) Uani 1 1 d . . . C13 C 0.1744(6) 0.1599(5) 0.6235(4) 0.0157(14) Uani 1 1 d . . . C14 C 0.5270(6) -0.0033(5) 0.6240(4) 0.0210(15) Uani 1 1 d . . . H14A H 0.6101 0.0078 0.5861 0.032 Uiso 1 1 calc R . . H14B H 0.4928 -0.0666 0.6148 0.032 Uiso 1 1 calc R . . H14C H 0.5490 -0.0098 0.6863 0.032 Uiso 1 1 calc R . . C15 C 0.0299(6) 0.1467(4) 0.6597(4) 0.0164(14) Uani 1 1 d . . . C16 C -0.0066(6) 0.1139(4) 0.7495(4) 0.0209(15) Uani 1 1 d . . . H16 H 0.0624 0.0956 0.7922 0.025 Uiso 1 1 calc R . . C17 C -0.1432(6) 0.1083(5) 0.7756(4) 0.0229(15) Uani 1 1 d . . . H17 H -0.1672 0.0872 0.8366 0.028 Uiso 1 1 calc R . . C18 C -0.2451(6) 0.1324(5) 0.7158(4) 0.0234(15) Uani 1 1 d . . . H18 H -0.3385 0.1274 0.7349 0.028 Uiso 1 1 calc R . . C19 C -0.2097(6) 0.1641(5) 0.6273(4) 0.0221(15) Uani 1 1 d . . . H19 H -0.2795 0.1800 0.5852 0.026 Uiso 1 1 calc R . . C20 C -0.0746(6) 0.1731(5) 0.5993(4) 0.0211(15) Uani 1 1 d . . . H20 H -0.0526 0.1975 0.5385 0.025 Uiso 1 1 calc R . . C21 C 0.1330(6) -0.2678(4) 1.0582(4) 0.0208(14) Uani 1 1 d . . . C22 C -0.0002(6) -0.2226(5) 1.0410(4) 0.0216(15) Uani 1 1 d . . . H22 H -0.0671 -0.2353 1.0881 0.026 Uiso 1 1 calc R . . C23 C -0.0475(6) -0.1610(5) 0.9631(4) 0.0205(14) Uani 1 1 d . . . C24 C 0.1661(6) -0.3311(5) 1.1473(4) 0.0278(16) Uani 1 1 d . . . H24A H 0.1854 -0.4042 1.1420 0.042 Uiso 1 1 calc R . . H24B H 0.0875 -0.3218 1.1891 0.042 Uiso 1 1 calc R . . H24C H 0.2470 -0.3087 1.1689 0.042 Uiso 1 1 calc R . . C25 C -0.1933(6) -0.1099(5) 0.9609(4) 0.0302(17) Uani 1 1 d . . . H25A H -0.2007 -0.0487 0.9892 0.045 Uiso 1 1 calc R . . H25B H -0.2544 -0.1584 0.9928 0.045 Uiso 1 1 calc R . . H25C H -0.2199 -0.0891 0.8991 0.045 Uiso 1 1 calc R . . C26 C 0.2073(7) -0.4311(5) 0.8867(4) 0.0264(16) Uani 1 1 d . . . C27 C 0.3494(7) -0.4487(5) 0.8880(4) 0.0349(18) Uani 1 1 d . . . H27 H 0.3889 -0.5185 0.9037 0.042 Uiso 1 1 calc R . . C28 C 0.4413(7) -0.3739(5) 0.8684(4) 0.0296(17) Uani 1 1 d . . . C29 C 0.1248(7) -0.5213(5) 0.8964(5) 0.0408(19) Uani 1 1 d . . . H29A H 0.0297 -0.4999 0.9151 0.061 Uiso 1 1 calc R . . H29B H 0.1653 -0.5778 0.9411 0.061 Uiso 1 1 calc R . . H29C H 0.1260 -0.5449 0.8394 0.061 Uiso 1 1 calc R . . C30 C 0.5923(7) -0.4077(6) 0.8599(6) 0.059(2) Uani 1 1 d . . . H30A H 0.6211 -0.4018 0.7970 0.088 Uiso 1 1 calc R . . H30B H 0.6119 -0.4797 0.8895 0.088 Uiso 1 1 calc R . . H30C H 0.6428 -0.3638 0.8878 0.088 Uiso 1 1 calc R . . C31 C 0.5213(6) 0.3806(5) 0.5843(4) 0.0224(15) Uani 1 1 d . . . C32 C 0.6172(6) 0.3841(5) 0.5129(4) 0.0241(15) Uani 1 1 d . . . H32 H 0.7044 0.4028 0.5229 0.029 Uiso 1 1 calc R . . C33 C 0.6002(6) 0.3634(5) 0.4285(4) 0.0245(15) Uani 1 1 d . . . C34 C 0.5605(6) 0.4090(5) 0.6692(4) 0.0258(16) Uani 1 1 d . . . H34A H 0.4792 0.4429 0.6977 0.039 Uiso 1 1 calc R . . H34B H 0.6311 0.4563 0.6560 0.039 Uiso 1 1 calc R . . H34C H 0.5968 0.3464 0.7093 0.039 Uiso 1 1 calc R . . C35 C 0.7139(6) 0.3810(5) 0.3577(5) 0.0334(17) Uani 1 1 d . . . H35A H 0.6882 0.3613 0.3030 0.050 Uiso 1 1 calc R . . H35B H 0.7993 0.3389 0.3781 0.050 Uiso 1 1 calc R . . H35C H 0.7280 0.4541 0.3462 0.050 Uiso 1 1 calc R . . C36 C 0.1840(6) 0.2529(5) 0.3422(4) 0.0256(16) Uani 1 1 d . . . C37 C 0.1084(6) 0.3502(5) 0.3360(4) 0.0279(16) Uani 1 1 d . . . H37 H 0.0381 0.3662 0.2942 0.033 Uiso 1 1 calc R . . C38 C 0.1251(6) 0.4267(5) 0.3849(4) 0.0200(14) Uani 1 1 d . . . C39 C 0.1607(7) 0.1830(6) 0.2789(5) 0.040(2) Uani 1 1 d . . . H39A H 0.2432 0.1738 0.2401 0.060 Uiso 1 1 calc R . . H39B H 0.0822 0.2141 0.2428 0.060 Uiso 1 1 calc R . . H39C H 0.1415 0.1158 0.3126 0.060 Uiso 1 1 calc R . . C40 C 0.0331(6) 0.5276(5) 0.3709(4) 0.0290(16) Uani 1 1 d . . . H40A H -0.0349 0.5288 0.4206 0.044 Uiso 1 1 calc R . . H40B H -0.0144 0.5351 0.3154 0.044 Uiso 1 1 calc R . . H40C H 0.0886 0.5846 0.3675 0.044 Uiso 1 1 calc R . . O1 O 0.1909(4) -0.1739(3) 0.7426(3) 0.0190(9) Uani 1 1 d . . . O2 O 0.2940(4) -0.0791(3) 0.8711(2) 0.0170(9) Uani 1 1 d . . . O3 O 0.4553(4) 0.1578(3) 0.5378(3) 0.0180(9) Uani 1 1 d . . . O4 O 0.1762(4) 0.2439(3) 0.5662(3) 0.0178(9) Uani 1 1 d . . . O5 O 0.2375(4) -0.2597(3) 1.0026(3) 0.0199(10) Uani 1 1 d . . . O6 O 0.0240(4) -0.1421(3) 0.8905(3) 0.0207(10) Uani 1 1 d . . . O7 O 0.1344(4) -0.3425(3) 0.8742(3) 0.0231(10) Uani 1 1 d . . . O8 O 0.4083(4) -0.2767(3) 0.8540(3) 0.0246(10) Uani 1 1 d . . . O9 O 0.3995(4) 0.3531(3) 0.5852(3) 0.0197(10) Uani 1 1 d . . . O10 O 0.4940(4) 0.3295(3) 0.4051(3) 0.0227(10) Uani 1 1 d . . . O11 O 0.2778(4) 0.2151(3) 0.3970(3) 0.0215(10) Uani 1 1 d . . . O12 O 0.2146(4) 0.4188(3) 0.4439(3) 0.0194(9) Uani 1 1 d . . . Ru1 Ru 0.21511(5) -0.21151(4) 0.87281(3) 0.01632(15) Uani 1 1 d . . . Ru2 Ru 0.33700(5) 0.28745(4) 0.48957(3) 0.01728(15) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.004(3) 0.030(4) 0.018(3) -0.004(3) 0.001(3) 0.003(3) C2 0.008(3) 0.020(3) 0.015(3) -0.002(3) 0.003(3) -0.002(3) C3 0.004(3) 0.016(3) 0.018(3) 0.000(3) -0.002(2) 0.004(2) C4 0.026(4) 0.030(4) 0.019(4) -0.003(3) -0.003(3) -0.006(3) C5 0.011(3) 0.021(3) 0.016(3) -0.007(3) 0.006(3) -0.004(3) C6 0.013(3) 0.029(4) 0.017(4) -0.007(3) 0.001(3) -0.007(3) C7 0.019(4) 0.023(4) 0.022(4) -0.005(3) 0.004(3) -0.002(3) C8 0.016(4) 0.029(4) 0.023(4) -0.004(3) 0.006(3) -0.011(3) C9 0.012(3) 0.024(4) 0.018(3) -0.001(3) -0.001(3) -0.008(3) C10 0.012(3) 0.023(3) 0.017(3) -0.002(3) 0.001(3) -0.001(3) C11 0.014(3) 0.023(3) 0.014(3) -0.005(3) 0.002(3) -0.007(3) C12 0.010(3) 0.022(3) 0.014(3) -0.007(3) -0.006(3) -0.002(3) C13 0.017(3) 0.023(4) 0.011(3) -0.010(3) -0.003(3) -0.005(3) C14 0.012(3) 0.028(4) 0.023(4) -0.007(3) 0.003(3) -0.002(3) C15 0.009(3) 0.021(3) 0.019(4) -0.004(3) -0.002(3) -0.002(3) C16 0.017(4) 0.023(4) 0.024(4) -0.008(3) -0.001(3) -0.002(3) C17 0.021(4) 0.026(4) 0.021(4) -0.006(3) 0.004(3) -0.002(3) C18 0.015(4) 0.027(4) 0.030(4) -0.006(3) 0.005(3) -0.008(3) C19 0.008(3) 0.027(4) 0.032(4) -0.005(3) -0.007(3) -0.002(3) C20 0.017(4) 0.030(4) 0.017(4) -0.004(3) 0.003(3) -0.006(3) C21 0.025(4) 0.019(3) 0.020(4) -0.004(3) -0.001(3) -0.009(3) C22 0.016(4) 0.029(4) 0.020(4) -0.006(3) 0.003(3) -0.004(3) C23 0.018(4) 0.024(4) 0.021(4) -0.007(3) 0.006(3) -0.006(3) C24 0.023(4) 0.035(4) 0.024(4) -0.002(3) 0.002(3) -0.002(3) C25 0.015(4) 0.038(4) 0.033(4) -0.001(3) 0.010(3) 0.000(3) C26 0.035(4) 0.025(4) 0.020(4) -0.004(3) 0.012(3) -0.010(3) C27 0.044(5) 0.020(4) 0.038(5) -0.004(3) 0.001(4) 0.002(3) C28 0.029(4) 0.036(4) 0.021(4) -0.009(3) 0.003(3) 0.008(3) C29 0.045(5) 0.032(4) 0.048(5) -0.009(4) 0.009(4) -0.015(4) C30 0.031(5) 0.045(5) 0.091(7) -0.003(5) 0.011(4) 0.009(4) C31 0.019(4) 0.019(4) 0.028(4) 0.000(3) -0.002(3) 0.000(3) C32 0.016(4) 0.028(4) 0.030(4) -0.006(3) -0.001(3) -0.006(3) C33 0.020(4) 0.022(4) 0.030(4) -0.002(3) -0.002(3) -0.001(3) C34 0.022(4) 0.027(4) 0.031(4) -0.004(3) -0.007(3) -0.010(3) C35 0.019(4) 0.044(5) 0.038(4) -0.011(4) 0.010(3) -0.009(3) C36 0.013(4) 0.042(4) 0.023(4) -0.007(3) 0.003(3) -0.007(3) C37 0.010(3) 0.049(5) 0.023(4) -0.004(3) -0.005(3) 0.001(3) C38 0.010(3) 0.031(4) 0.015(3) 0.003(3) 0.006(3) -0.003(3) C39 0.025(4) 0.064(5) 0.039(5) -0.031(4) -0.015(3) 0.002(4) C40 0.023(4) 0.036(4) 0.025(4) -0.001(3) 0.000(3) -0.002(3) O1 0.018(2) 0.022(2) 0.018(2) -0.002(2) -0.0012(18) -0.0054(18) O2 0.013(2) 0.025(2) 0.013(2) -0.002(2) -0.0003(17) -0.0048(18) O3 0.010(2) 0.025(2) 0.021(2) -0.006(2) 0.0008(18) -0.0040(18) O4 0.012(2) 0.023(2) 0.018(2) -0.002(2) -0.0013(18) -0.0030(18) O5 0.015(2) 0.029(2) 0.017(2) -0.0023(19) -0.0009(19) -0.0057(19) O6 0.018(2) 0.029(2) 0.015(2) -0.0049(19) 0.0036(19) -0.0017(19) O7 0.026(3) 0.020(2) 0.025(3) -0.008(2) 0.003(2) -0.007(2) O8 0.016(2) 0.033(3) 0.022(3) -0.004(2) 0.0037(19) 0.000(2) O9 0.016(2) 0.026(2) 0.017(2) -0.0002(19) -0.0011(18) -0.0065(19) O10 0.017(2) 0.032(3) 0.020(2) -0.003(2) 0.0042(19) -0.008(2) O11 0.015(2) 0.028(2) 0.022(2) -0.005(2) -0.002(2) -0.0025(19) O12 0.012(2) 0.025(2) 0.020(2) -0.0004(19) -0.0010(19) -0.0045(18) Ru1 0.0109(3) 0.0226(3) 0.0157(3) -0.0036(2) 0.0016(2) -0.0036(2) Ru2 0.0111(3) 0.0243(3) 0.0164(3) -0.0026(2) 0.0008(2) -0.0042(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 O1 1.264(7) . ? C1 C2 1.424(8) . ? C1 C4 1.511(8) . ? C2 C3 1.407(8) . ? C2 C12 1.493(7) . ? C3 O2 1.285(6) . ? C3 C5 1.529(8) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 C6 1.388(8) . ? C5 C10 1.393(8) . ? C6 C7 1.378(8) . ? C6 H6 0.9500 . ? C7 C8 1.366(8) . ? C7 H7 0.9500 . ? C8 C9 1.383(8) . ? C8 H8 0.9500 . ? C9 C10 1.378(8) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11 O3 1.289(7) . ? C11 C12 1.429(8) . ? C11 C14 1.493(8) . ? C12 C13 1.400(8) . ? C13 O4 1.289(7) . ? C13 C15 1.507(8) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C20 1.395(8) . ? C15 C16 1.405(8) . ? C16 C17 1.380(8) . ? C16 H16 0.9500 . ? C17 C18 1.368(8) . ? C17 H17 0.9500 . ? C18 C19 1.381(8) . ? C18 H18 0.9500 . ? C19 C20 1.380(8) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 O5 1.292(7) . ? C21 C22 1.385(8) . ? C21 C24 1.499(8) . ? C22 C23 1.389(8) . ? C22 H22 0.9500 . ? C23 O6 1.279(7) . ? C23 C25 1.501(8) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 O7 1.284(7) . ? C26 C27 1.384(9) . ? C26 C29 1.509(8) . ? C27 C28 1.405(9) . ? C27 H27 0.9500 . ? C28 O8 1.270(7) . ? C28 C30 1.495(9) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 O9 1.291(7) . ? C31 C32 1.394(8) . ? C31 C34 1.506(8) . ? C32 C33 1.396(8) . ? C32 H32 0.9500 . ? C33 O10 1.283(7) . ? C33 C35 1.514(8) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 O11 1.277(7) . ? C36 C37 1.393(9) . ? C36 C39 1.505(8) . ? C37 C38 1.398(8) . ? C37 H37 0.9500 . ? C38 O12 1.283(7) . ? C38 C40 1.504(8) . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? O1 Ru1 1.991(4) . ? O2 Ru1 2.004(4) . ? O3 Ru2 1.996(4) . ? O4 Ru2 1.986(4) . ? O5 Ru1 1.994(4) . ? O6 Ru1 2.003(4) . ? O7 Ru1 1.996(4) . ? O8 Ru1 2.003(4) . ? O9 Ru2 2.002(4) . ? O10 Ru2 2.014(4) . ? O11 Ru2 2.005(4) . ? O12 Ru2 2.023(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C1 C2 126.4(5) . . ? O1 C1 C4 114.1(5) . . ? C2 C1 C4 119.4(5) . . ? C3 C2 C1 122.1(5) . . ? C3 C2 C12 120.0(5) . . ? C1 C2 C12 117.9(5) . . ? O2 C3 C2 127.1(5) . . ? O2 C3 C5 110.8(5) . . ? C2 C3 C5 122.1(5) . . ? C1 C4 H4A 109.5 . . ? C1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C6 C5 C10 118.9(5) . . ? C6 C5 C3 123.9(5) . . ? C10 C5 C3 116.8(5) . . ? C7 C6 C5 119.8(6) . . ? C7 C6 H6 120.1 . . ? C5 C6 H6 120.1 . . ? C8 C7 C6 121.1(6) . . ? C8 C7 H7 119.4 . . ? C6 C7 H7 119.4 . . ? C7 C8 C9 119.7(6) . . ? C7 C8 H8 120.1 . . ? C9 C8 H8 120.1 . . ? C10 C9 C8 119.9(6) . . ? C10 C9 H9 120.1 . . ? C8 C9 H9 120.1 . . ? C9 C10 C5 120.5(6) . . ? C9 C10 H10 119.7 . . ? C5 C10 H10 119.7 . . ? O3 C11 C12 125.8(5) . . ? O3 C11 C14 114.9(5) . . ? C12 C11 C14 119.3(5) . . ? C13 C12 C11 124.1(5) . . ? C13 C12 C2 119.2(5) . . ? C11 C12 C2 116.5(5) . . ? O4 C13 C12 126.1(5) . . ? O4 C13 C15 110.8(5) . . ? C12 C13 C15 122.9(5) . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C20 C15 C16 118.3(5) . . ? C20 C15 C13 116.9(5) . . ? C16 C15 C13 124.8(5) . . ? C17 C16 C15 119.7(6) . . ? C17 C16 H16 120.1 . . ? C15 C16 H16 120.1 . . ? C18 C17 C16 121.7(6) . . ? C18 C17 H17 119.1 . . ? C16 C17 H17 119.1 . . ? C17 C18 C19 118.8(6) . . ? C17 C18 H18 120.6 . . ? C19 C18 H18 120.6 . . ? C20 C19 C18 121.0(6) . . ? C20 C19 H19 119.5 . . ? C18 C19 H19 119.5 . . ? C19 C20 C15 120.4(6) . . ? C19 C20 H20 119.8 . . ? C15 C20 H20 119.8 . . ? O5 C21 C22 125.2(6) . . ? O5 C21 C24 114.3(5) . . ? C22 C21 C24 120.5(6) . . ? C21 C22 C23 127.8(6) . . ? C21 C22 H22 116.1 . . ? C23 C22 H22 116.1 . . ? O6 C23 C22 125.3(6) . . ? O6 C23 C25 115.1(5) . . ? C22 C23 C25 119.5(5) . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? O7 C26 C27 126.1(6) . . ? O7 C26 C29 114.2(6) . . ? C27 C26 C29 119.7(6) . . ? C26 C27 C28 126.6(6) . . ? C26 C27 H27 116.7 . . ? C28 C27 H27 116.7 . . ? O8 C28 C27 125.9(6) . . ? O8 C28 C30 114.7(6) . . ? C27 C28 C30 119.4(6) . . ? C26 C29 H29A 109.5 . . ? C26 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C26 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? O9 C31 C32 125.6(6) . . ? O9 C31 C34 115.7(5) . . ? C32 C31 C34 118.7(6) . . ? C31 C32 C33 127.7(6) . . ? C31 C32 H32 116.2 . . ? C33 C32 H32 116.2 . . ? O10 C33 C32 124.9(6) . . ? O10 C33 C35 116.0(6) . . ? C32 C33 C35 119.1(6) . . ? C31 C34 H34A 109.5 . . ? C31 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C31 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? O11 C36 C37 126.1(6) . . ? O11 C36 C39 114.0(6) . . ? C37 C36 C39 119.9(6) . . ? C36 C37 C38 126.8(6) . . ? C36 C37 H37 116.6 . . ? C38 C37 H37 116.6 . . ? O12 C38 C37 125.3(6) . . ? O12 C38 C40 114.6(5) . . ? C37 C38 C40 120.1(5) . . ? C36 C39 H39A 109.5 . . ? C36 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C36 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C38 C40 H40A 109.5 . . ? C38 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C38 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C1 O1 Ru1 127.9(4) . . ? C3 O2 Ru1 126.3(3) . . ? C11 O3 Ru2 125.5(3) . . ? C13 O4 Ru2 126.1(4) . . ? C21 O5 Ru1 121.9(4) . . ? C23 O6 Ru1 122.8(4) . . ? C26 O7 Ru1 122.2(4) . . ? C28 O8 Ru1 122.4(4) . . ? C31 O9 Ru2 122.9(4) . . ? C33 O10 Ru2 123.7(4) . . ? C36 O11 Ru2 124.7(4) . . ? C38 O12 Ru2 124.4(4) . . ? O1 Ru1 O5 175.83(16) . . ? O1 Ru1 O7 89.76(16) . . ? O5 Ru1 O7 86.23(16) . . ? O1 Ru1 O6 87.88(15) . . ? O5 Ru1 O6 93.17(16) . . ? O7 Ru1 O6 88.30(16) . . ? O1 Ru1 O8 91.64(16) . . ? O5 Ru1 O8 87.43(16) . . ? O7 Ru1 O8 93.38(17) . . ? O6 Ru1 O8 178.25(17) . . ? O1 Ru1 O2 89.99(15) . . ? O5 Ru1 O2 94.02(16) . . ? O7 Ru1 O2 179.33(17) . . ? O6 Ru1 O2 91.06(16) . . ? O8 Ru1 O2 87.25(16) . . ? O4 Ru2 O3 91.94(15) . . ? O4 Ru2 O9 90.63(15) . . ? O3 Ru2 O9 88.66(16) . . ? O4 Ru2 O11 88.76(15) . . ? O3 Ru2 O11 88.73(16) . . ? O9 Ru2 O11 177.30(16) . . ? O4 Ru2 O10 176.26(16) . . ? O3 Ru2 O10 89.09(16) . . ? O9 Ru2 O10 92.99(16) . . ? O11 Ru2 O10 87.67(16) . . ? O4 Ru2 O12 86.82(15) . . ? O3 Ru2 O12 178.48(16) . . ? O9 Ru2 O12 90.48(16) . . ? O11 Ru2 O12 92.12(16) . . ? O10 Ru2 O12 92.21(16) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C1 C2 C3 1.9(9) . . . . ? C4 C1 C2 C3 -175.5(5) . . . . ? O1 C1 C2 C12 -179.8(5) . . . . ? C4 C1 C2 C12 2.8(7) . . . . ? C1 C2 C3 O2 -3.6(9) . . . . ? C12 C2 C3 O2 178.2(5) . . . . ? C1 C2 C3 C5 176.0(5) . . . . ? C12 C2 C3 C5 -2.3(8) . . . . ? O2 C3 C5 C6 -132.9(6) . . . . ? C2 C3 C5 C6 47.5(8) . . . . ? O2 C3 C5 C10 39.9(7) . . . . ? C2 C3 C5 C10 -139.7(5) . . . . ? C10 C5 C6 C7 0.1(8) . . . . ? C3 C5 C6 C7 172.8(5) . . . . ? C5 C6 C7 C8 -0.3(9) . . . . ? C6 C7 C8 C9 1.2(9) . . . . ? C7 C8 C9 C10 -2.0(9) . . . . ? C8 C9 C10 C5 1.8(9) . . . . ? C6 C5 C10 C9 -0.8(8) . . . . ? C3 C5 C10 C9 -174.0(5) . . . . ? O3 C11 C12 C13 4.6(9) . . . . ? C14 C11 C12 C13 -173.3(5) . . . . ? O3 C11 C12 C2 179.6(5) . . . . ? C14 C11 C12 C2 1.7(7) . . . . ? C3 C2 C12 C13 -99.0(6) . . . . ? C1 C2 C12 C13 82.7(6) . . . . ? C3 C2 C12 C11 85.7(6) . . . . ? C1 C2 C12 C11 -92.6(6) . . . . ? C11 C12 C13 O4 -7.3(9) . . . . ? C2 C12 C13 O4 177.8(5) . . . . ? C11 C12 C13 C15 167.6(5) . . . . ? C2 C12 C13 C15 -7.2(8) . . . . ? O4 C13 C15 C20 40.3(7) . . . . ? C12 C13 C15 C20 -135.3(6) . . . . ? O4 C13 C15 C16 -137.0(6) . . . . ? C12 C13 C15 C16 47.4(8) . . . . ? C20 C15 C16 C17 0.2(8) . . . . ? C13 C15 C16 C17 177.5(5) . . . . ? C15 C16 C17 C18 1.1(9) . . . . ? C16 C17 C18 C19 -0.7(9) . . . . ? C17 C18 C19 C20 -1.0(9) . . . . ? C18 C19 C20 C15 2.3(9) . . . . ? C16 C15 C20 C19 -1.9(9) . . . . ? C13 C15 C20 C19 -179.4(5) . . . . ? O5 C21 C22 C23 -0.2(10) . . . . ? C24 C21 C22 C23 179.0(6) . . . . ? C21 C22 C23 O6 5.9(10) . . . . ? C21 C22 C23 C25 -173.5(6) . . . . ? O7 C26 C27 C28 -5.9(11) . . . . ? C29 C26 C27 C28 171.1(7) . . . . ? C26 C27 C28 O8 6.7(11) . . . . ? C26 C27 C28 C30 -171.0(7) . . . . ? O9 C31 C32 C33 2.8(11) . . . . ? C34 C31 C32 C33 -178.3(6) . . . . ? C31 C32 C33 O10 -5.6(10) . . . . ? C31 C32 C33 C35 174.6(6) . . . . ? O11 C36 C37 C38 3.5(10) . . . . ? C39 C36 C37 C38 -174.7(6) . . . . ? C36 C37 C38 O12 0.2(10) . . . . ? C36 C37 C38 C40 -179.2(6) . . . . ? C2 C1 O1 Ru1 2.6(8) . . . . ? C4 C1 O1 Ru1 -179.8(3) . . . . ? C2 C3 O2 Ru1 0.5(8) . . . . ? C5 C3 O2 Ru1 -179.1(3) . . . . ? C12 C11 O3 Ru2 1.7(8) . . . . ? C14 C11 O3 Ru2 179.7(4) . . . . ? C12 C13 O4 Ru2 3.3(8) . . . . ? C15 C13 O4 Ru2 -172.2(3) . . . . ? C22 C21 O5 Ru1 -16.5(8) . . . . ? C24 C21 O5 Ru1 164.2(4) . . . . ? C22 C23 O6 Ru1 6.6(8) . . . . ? C25 C23 O6 Ru1 -174.0(4) . . . . ? C27 C26 O7 Ru1 -9.9(9) . . . . ? C29 C26 O7 Ru1 173.0(4) . . . . ? C27 C28 O8 Ru1 8.4(9) . . . . ? C30 C28 O8 Ru1 -173.8(5) . . . . ? C32 C31 O9 Ru2 10.5(8) . . . . ? C34 C31 O9 Ru2 -168.4(4) . . . . ? C32 C33 O10 Ru2 -5.7(8) . . . . ? C35 C33 O10 Ru2 174.1(4) . . . . ? C37 C36 O11 Ru2 1.1(9) . . . . ? C39 C36 O11 Ru2 179.4(4) . . . . ? C37 C38 O12 Ru2 -7.5(8) . . . . ? C40 C38 O12 Ru2 171.9(4) . . . . ? C1 O1 Ru1 O5 -168(2) . . . . ? C1 O1 Ru1 O7 175.3(4) . . . . ? C1 O1 Ru1 O6 86.9(4) . . . . ? C1 O1 Ru1 O8 -91.4(5) . . . . ? C1 O1 Ru1 O2 -4.1(4) . . . . ? C21 O5 Ru1 O1 -83(2) . . . . ? C21 O5 Ru1 O7 -67.0(4) . . . . ? C21 O5 Ru1 O6 21.1(4) . . . . ? C21 O5 Ru1 O8 -160.6(4) . . . . ? C21 O5 Ru1 O2 112.4(4) . . . . ? C26 O7 Ru1 O1 109.4(4) . . . . ? C26 O7 Ru1 O5 -69.5(4) . . . . ? C26 O7 Ru1 O6 -162.7(4) . . . . ? C26 O7 Ru1 O8 17.7(4) . . . . ? C26 O7 Ru1 O2 178(100) . . . . ? C23 O6 Ru1 O1 159.5(4) . . . . ? C23 O6 Ru1 O5 -16.5(4) . . . . ? C23 O6 Ru1 O7 69.7(4) . . . . ? C23 O6 Ru1 O8 -126(5) . . . . ? C23 O6 Ru1 O2 -110.6(4) . . . . ? C28 O8 Ru1 O1 -106.9(5) . . . . ? C28 O8 Ru1 O5 69.0(5) . . . . ? C28 O8 Ru1 O7 -17.1(5) . . . . ? C28 O8 Ru1 O6 179(100) . . . . ? C28 O8 Ru1 O2 163.1(5) . . . . ? C3 O2 Ru1 O1 2.6(4) . . . . ? C3 O2 Ru1 O5 -178.6(4) . . . . ? C3 O2 Ru1 O7 -66(14) . . . . ? C3 O2 Ru1 O6 -85.3(4) . . . . ? C3 O2 Ru1 O8 94.2(4) . . . . ? C13 O4 Ru2 O3 1.7(4) . . . . ? C13 O4 Ru2 O9 -87.0(4) . . . . ? C13 O4 Ru2 O11 90.4(4) . . . . ? C13 O4 Ru2 O10 108(2) . . . . ? C13 O4 Ru2 O12 -177.4(4) . . . . ? C11 O3 Ru2 O4 -4.0(4) . . . . ? C11 O3 Ru2 O9 86.6(4) . . . . ? C11 O3 Ru2 O11 -92.7(4) . . . . ? C11 O3 Ru2 O10 179.6(4) . . . . ? C11 O3 Ru2 O12 31(6) . . . . ? C31 O9 Ru2 O4 165.4(4) . . . . ? C31 O9 Ru2 O3 73.5(4) . . . . ? C31 O9 Ru2 O11 89(3) . . . . ? C31 O9 Ru2 O10 -15.5(4) . . . . ? C31 O9 Ru2 O12 -107.7(4) . . . . ? C36 O11 Ru2 O4 81.1(5) . . . . ? C36 O11 Ru2 O3 173.1(5) . . . . ? C36 O11 Ru2 O9 158(3) . . . . ? C36 O11 Ru2 O10 -97.8(5) . . . . ? C36 O11 Ru2 O12 -5.6(5) . . . . ? C33 O10 Ru2 O4 179(56) . . . . ? C33 O10 Ru2 O3 -75.3(5) . . . . ? C33 O10 Ru2 O9 13.3(5) . . . . ? C33 O10 Ru2 O11 -164.1(5) . . . . ? C33 O10 Ru2 O12 103.9(5) . . . . ? C38 O12 Ru2 O4 -79.9(4) . . . . ? C38 O12 Ru2 O3 -115(6) . . . . ? C38 O12 Ru2 O9 -170.5(4) . . . . ? C38 O12 Ru2 O11 8.8(4) . . . . ? C38 O12 Ru2 O10 96.5(4) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 23.38 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.760 _refine_diff_density_min -0.782 _refine_diff_density_rms 0.110 # END of CIF